(3S,4S)-1-(4-ethyl-1,2,3-thiadiazole-5-carbonyl)-4-(naphthalen-2-yl)piperidin-3-ol

• ChemBase编号: 730477
• 分子式: C20H21N3O2S
• 平均质量: 367.46464
• 单一同位素质量: 367.13544793
• SMILES: c1(C(=O)N2C[C@H]([C@H](c3cc4c(cc3)cccc4)CC2)O)c(nns1)CC
• Canonical SMILES: CCc1nnsc1C(=O)N1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C20H21N3O2S/c1-2-17-19(26-22-21-17)20(25)23-10-9-16(18(24)12-23)15-8-7-13-5-3-4-6-14(13)11-15/h3-8,11,16,18,24H,2,9-10,12H2,1H3/t16-,18+/m0/s1
• InChIKey: OBSAULRCAQHMFU-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-(4-ethyl-1,2,3-thiadiazole-5-carbonyl)-4-(naphthalen-2-yl)piperidin-3-ol
• IUPAC传统名: (3S,4S)-1-(4-ethyl-1,2,3-thiadiazole-5-carbonyl)-4-(naphthalen-2-yl)piperidin-3-ol
• 别名: (3S*,4S*)-1-[(4-ethyl-1,2,3-thiadiazol-5-yl)carbonyl]-4-(2-naphthyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.461441
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0880373
• LogD (pH = 7.4): 3.0880373
• Log P: 3.0880375
• 摩尔折射率: 102.7506 cm^3
• 极化性: 39.895172 Å^3
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.45
• LOG S: -3.97
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 3